N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine

C27H36N6O — CID 175941283

IUPACN'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine
SMILESCCOCc1nc2c(N)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)NCCCN
InChIInChI=1S/C27H36N6O/c1-4-34-17-23-32-24-25(33(23)18-27(2,3)30-14-8-13-28)21-12-11-20(16-22(21)31-26(24)29)15-19-9-6-5-7-10-19/h5-7,9-12,16,30H,4,8,13-15,17-18,28H2,1-3H3,(H2,29,31)
InChIKeyAWCDFHSTHVUVBI-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.01
Rot. Bonds11

About N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine

N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine (PubChem CID 175941283) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine
PubChem CID175941283
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC NameN'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine
SMILESCCOCc1nc2c(N)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)NCCCN
InChIInChI=1S/C27H36N6O/c1-4-34-17-23-32-24-25(33(23)18-27(2,3)30-14-8-13-28)21-12-11-20(16-22(21)31-26(24)29)15-19-9-6-5-7-10-19/h5-7,9-12,16,30H,4,8,13-15,17-18,28H2,1-3H3,(H2,29,31)
InChIKeyAWCDFHSTHVUVBI-UHFFFAOYSA-N
XLogP4.01
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobutyl)-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 175941287
1-[4-amino-7-[[4-(aminomethyl)phenyl]methyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941260
tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
3-[[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]methyl]phenol
CID 175941363
1-(3-aminopropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 22344434
1-[4-amino-2-(ethoxymethyl)-7-[(3-piperidin-4-ylphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941305
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
O-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]hydroxylamine
CID 162361120
1-[4-amino-7-[[3-(aminomethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941252
2-(ethoxymethyl)-1-ethylimidazo[4,5-c]quinolin-4-amine
CID 122646444
1-[4-(benzylamino)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 67519559
2-[[4-amino-1-[2-(2-aminoacetyl)oxy-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]methyl]butanoic acid
CID 146521391

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine (CID 175941283) is N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine is CCOCc1nc2c(N)nc3cc(Cc4ccccc4)ccc3c2n1CC(C)(C)NCCCN.
What is the InChIKey of N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine?
The InChIKey is AWCDFHSTHVUVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-4-34-17-23-32-24-25(33(23)18-27(2,3)30-14-8-13-28)21-12-11-20(16-22(21)31-26(24)29)15-19-9-6-5-7-10-19/h5-7,9-12,16,30H,4,8,13-15,17-18,28H2,1-3H3,(H2,29,31).
What are the key properties of N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine?
N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine has a molecular weight of 460.63 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 175941283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).